2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide

C₃₃H₄₀ClF₃N₈O₂ — CID 164869051

About 2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide

2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide (PubChem CID 164869051) has the molecular formula C₃₃H₄₀ClF₃N₈O₂ and a molecular weight of 673.18 g/mol. Its IUPAC name is 2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide
• PubChem CID: 164869051
• Molecular Formula: C₃₃H₄₀ClF₃N₈O₂
• Molecular Weight: 673.18 g/mol
• Exact Mass: 672.29
• IUPAC Name: 2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide
• SMILES: CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)CCC3)cc(NC(=O)CCl)n1)C2=O
• InChI: InChI=1S/C33H40ClF3N8O2/c1-20(2)26-18-42(3)8-9-44(26)16-21-10-23-24(25(11-21)33(35,36)37)17-45(31(23)47)28-13-22(12-27(39-28)40-30(46)15-34)32(6-5-7-32)14-29-41-38-19-43(29)4/h10-13,19-20,26H,5-9,14-18H2,1-4H3,(H,39,40,46)/t26-/m1/s1
• InChIKey: PNHGJPOLPJHJKA-AREMUKBSSA-N
• XLogP: 5.00
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.18
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide?

The IUPAC name of 2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide (CID 164869051) is 2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide.

What is the SMILES notation for 2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide?

The canonical SMILES for 2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide is CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)CCC3)cc(NC(=O)CCl)n1)C2=O.

What is the InChIKey of 2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide?

The InChIKey is PNHGJPOLPJHJKA-AREMUKBSSA-N. The full InChI is InChI=1S/C33H40ClF3N8O2/c1-20(2)26-18-42(3)8-9-44(26)16-21-10-23-24(25(11-21)33(35,36)37)17-45(31(23)47)28-13-22(12-27(39-28)40-30(46)15-34)32(6-5-7-32)14-29-41-38-19-43(29)4/h10-13,19-20,26H,5-9,14-18H2,1-4H3,(H,39,40,46)/t26-/m1/s1.

What are the key properties of 2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide?

2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide has a molecular weight of 673.18 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 164869051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164869051 — identifiers, structure, computed properties (public domain)

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